Field-Theoretic Polymer Simulations: Free Energy and Multi-Scale Methods

场论聚合物模拟：自由能和多尺度方法

• 批准号: 0904499
• 负责人: Glenn Fredrickson
• 金额: $ 33万
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2012-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0904499&HistoricalAwards=false
• 关键词: Field; Theoretic; Polymer; Simulations; Free

TECHNICAL SUMMARYThe Division of Materials Research and the Division of Mathematical Sciences contribute funding to this award. It supports theoretical and computational research and education that will develop the "field-theoretic simulation" method, enabling direct numerical investigations of field theory models of polymers, complex fluids, and soft materials without resorting to the mean-field approximation. The PI aims to make fundamental, transformative breakthroughs in understanding and methodology that will enable field-theoretic simulation studies of entirely new classes of polymers and soft materials. Specific components of the project include: + Chebyshev spectral methods. This research thrust will explore the use of Chebyshev spectral collocation methods in solving polymer self-consistent field theory equations for thin polymer films. The high accuracy provided by Chebyshev methods could facilitate simulations of multi-layer block copolymer films that are currently inaccessible, but highly relevant to the rapidly developing field of block copolymer lithography. + Grafted polymer layers. This thrust aims to develop novel approaches and numerical methods for conducting high resolution field-theoretic and self-consistent field theory simulations of grafted polymer layers. An expected outcome of this work is computational tools that will revolutionize ligand design in polymer-grafted nanoparticles, prediction of the structure and assembly of polymer functionalized nanoparticles and colloids, and guide "grafted from" nano-patterning schemes for microelectronics fabrication. + Free energy estimation. This research thrust will develop theoretical and computational strategies for computing absolute and relative free energies in field-based simulations. Such methods will enable the determination of phase diagrams, energy landscapes, and kinetic pathways for broad classes of soft material systems that defy conventional approaches. + Systematic coarse-graining method. The PI aims to develop methods for systematic coarse-graining of polymer field theories in conjunction with FTS simulations. This will facilitate the isolation of lattice cutoff effects and enable simulations of diverse families of equilibrium polymeric fluids on unprecedented length scales. This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under this project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.NONTECHNICAL SUMMARYThe Division of Materials Research and the Division of Mathematical Sciences contribute funding to this award. It supports theoretical and computational research and education that will extend develop new theoretical and advanced computer simulation methods to study systems composed of polymers which are long chain-like molecules. Some examples include DNA and the fundamental building blocks of plastics. The PI?s research includes the application of these computer simulation methods to the design of new materials based on polymers, for example plastics and materials composed of small organic or inorganic particles in a matrix composed of polymers. This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under this project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.

材料研究部和数学科学部为该奖项提供资金。它支持理论和计算研究和教育，将开发“场论模拟”方法，使聚合物，复杂流体和软材料的场论模型的直接数值研究，而无需诉诸平均场近似。PI的目标是在理解和方法上取得根本性的变革性突破，这将使全新类别的聚合物和软材料的场论模拟研究成为可能。该项目的具体组成部分包括：+切比雪夫谱方法。本研究将探讨使用切比雪夫光谱配置法求解聚合物薄膜的聚合物自洽场理论方程。切比雪夫方法提供的高精度可以促进目前无法实现的多层嵌段共聚物膜的模拟，但与快速发展的嵌段共聚物光刻领域高度相关。+ 接枝聚合物层。这一推力的目的是开发新的方法和数值方法进行高分辨率的场理论和自洽场理论模拟的接枝聚合物层。这项工作的预期成果是计算工具，这将彻底改变聚合物接枝纳米粒子的配体设计，预测聚合物功能化纳米粒子和胶体的结构和组装，并指导微电子制造的“接枝”纳米图案化方案。+ 自由能估算这项研究的重点将开发理论和计算策略，用于计算基于场的模拟中的绝对和相对自由能。这种方法将使确定相图，能源景观和动力学途径的广泛类别的软材料系统，无视传统的方法。+ 系统粗粒化方法。PI的目的是开发方法，结合FTS模拟系统粗粒化的聚合物场理论。这将有助于隔离晶格截止效应，并使不同的家庭的平衡聚合物流体的模拟前所未有的长度尺度。该奖项支持理论和计算聚合物科学的研究生和博士后培训。一个特别的重点将是通过与UCSB化学工程，材料和化学实验组的紧密结合，使学生和博士后接受经典物理学培训，从而获得更广泛的软材料/聚合物科学学科。在这个项目下获得的基本理解将进一步通过复杂流体设计联盟（CFDC）在UCSB，一个行业-国家实验室-学术合作伙伴关系，是解决商业聚合物和复杂流体配方的计算设计杠杆。NONTECHNICAL SUMMARYThe Division of Materials Research and Division of Mathematical Sciences贡献资金给这个奖项。它支持理论和计算研究和教育，将扩展开发新的理论和先进的计算机模拟方法，以研究由长链状分子聚合物组成的系统。一些例子包括DNA和塑料的基本组成部分。私家侦探？的研究包括应用这些计算机模拟方法设计基于聚合物的新材料，例如塑料和由聚合物基质中的有机或无机小颗粒组成的材料。该奖项支持理论和计算聚合物科学的研究生和博士后培训。一个特别的重点将是通过与UCSB化学工程，材料和化学实验组的紧密结合，使学生和博士后接受经典物理学培训，从而获得更广泛的软材料/聚合物科学学科。在该项目下获得的基本理解将通过UCSB的复杂流体设计联盟（CFDC）进一步利用，该联盟是一个行业-国家实验室-学术合作伙伴关系，致力于商业聚合物和复杂流体配方的计算设计。